ChemSpider 2D Image | trans-Isoeugenol acetate | C12H14O3

trans-Isoeugenol acetate

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID765093

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

trans-Isoeugenol acetate
(E)-isoeugenyl acetate
2-Methoxy-4-[(1E)-1-propen-1-yl]phenyl acetate [ACD/IUPAC Name]
2-Methoxy-4-[(1E)-1-propen-1-yl]phenylacetat
2-Methoxy-4-[(1E)-1-propen-1-yl]phenyl-acetat [German] [ACD/IUPAC Name]
2-Methoxy-4-[(1E)-1-propenyl]phenyl acetate
2-Methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate
5912-87-8 [RN]
7XK69TOK59
Acétate de 2-méthoxy-4-[(1E)-1-propén-1-yl]phényle [French] [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2470 [DBID]
NSC 46121 [DBID]
AI3-24267 [DBID]
FEMA No. 2470 [DBID]
MLS000563467 [DBID]
NSC46121 [DBID]
SMR000105317 [DBID]
W247006_ALDRICH [DBID]
ZINC00393724 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1569 (estimated with error: 89) NIST Spectra mainlib_69654, mainlib_230142, replib_250331
      1534.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 5912878; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri

    • Retention Index (Linear):

      1617 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>6C/min=>100C=>4C/min=>280C; CAS no: 5912878; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 283.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 113.9±16.4 °C
Index of Refraction: 1.539
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.94
ACD/KOC (pH 5.5): 580.14
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.94
ACD/KOC (pH 7.4): 580.14
Polar Surface Area: 36 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 192.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00155  (Modified Grain method)
    Subcooled liquid VP: 0.00324 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  114.7
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.96 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.667E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -3.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9554
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8255  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8563  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6758
   Biowin6 (MITI Non-Linear Model):   0.6934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5139
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.432 Pa (0.00324 mm Hg)
  Log Koa (Koawin est  ): 6.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-006 
       Octanol/air (Koa) model:  1.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000251 
       Mackay model           :  0.000555 
       Octanol/air (Koa) model:  0.000152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2575 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  79.8575 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.776 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.607 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  304.1
      Log Koc:  2.483 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.383E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.799  days   
  Kb Half-Life at pH 7:      57.994  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.599 (BCF = 39.68)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      274.5  hours   (11.44 days)
    Half-Life from Model Lake :       3114  hours   (129.8 days)

 Removal In Wastewater Treatment:
    Total removal:               5.77  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.197           1.89         1000       
   Water     25.4            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.418           3.24e+003    0          
     Persistence Time: 455 hr

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